Effect of Pd substitution on elastic and lattice dynamic properties of B2 Ti

Owing to Nitinol's success, shape memory alloys (SMAs) enjoy unwavering attention as key futuristic intelligent structural materials. Despite the excellent shape memory effect (SME) and pseudo-elasticity, Nitinol is susceptible to high-temperature applications. Extensive research has been conducted to discover SMAs with improved higher-temperature properties by considering PGM-bearing B2 Ti-based compounds. In this study, the impact of palladium (Pd) addition on Ti50Ru50 to yield Ti50Ru50- xPdx ternary compounds with martensitic transformation (MT) was investigated by employing a supercell approach. With the addition of Pd up to 25 at. %, B2 Ti50Ru50-xPdx remained stable (C11>C12), while ternaries with Pd ≥ 31.25 at. % were found unstable (C11<C12).